2-(2-{1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 547250
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(ncc1)C1CCN(CC2ON=C(C2)c2ccccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)CC1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c21-19(26)14-25-11-8-22-20(25)16-6-9-24(10-7-16)13-17-12-18(23-27-17)15-4-2-1-3-5-15/h1-5,8,11,16-17H,6-7,9-10,12-14H2,(H2,21,26)
• InChIKey: IZFNUYDKGZZLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3-phenyl-4,5-dihydro-5-isoxazolyl)methyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.882947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0984454
• LogD (pH = 7.4): 0.18679638
• Log P: 1.1041008
• 摩尔折射率: 102.5896 cm^3
• 极化性: 39.602303 Å^3
• 极化表面积: 85.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.39
• 极化表面积: 85.74 Å^2
• 可自由旋转的化学键: 6